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Authordc.contributor.authorAraya, Carmen G. 
Authordc.contributor.authorVargas Cortés, Víctor es_CL
Authordc.contributor.authorMorales, Raúl es_CL
Admission datedc.date.accessioned2009-05-15T12:46:14Z
Available datedc.date.available2009-05-15T12:46:14Z
Publication datedc.date.issued2005
Cita de ítemdc.identifier.citationV.: 38, issue: 4-5, p.: 605-616, 2005en
Identifierdc.identifier.issn0038-7010
Identifierdc.identifier.urihttps://repositorio.uchile.cl/handle/2250/118831
Abstractdc.description.abstractIndoline-2-thione (BC), benzimidazole-2-thione (BN), benzoxazole-2-thione (BO), and benzothiazole-2-thione (BS) define an interesting series of aromatic compounds containing a NCS synthonic unit in a heterocyclic ring of five centers, substituted by atomic centers of the type C, N, O, or S, where the main electronic absorption bands are localized in the spectral range of ultraviolet A or B. The first two singlet electronic transitions of this series, 1S0→1S1(n,π*) and 1S0 → 1S2(π,π*), determine the main spectroscopic characteristic of these compounds in order to be used as potential photochemical actinometers of solar ultraviolet radiation. Furthermore, the second electronic transition, localized in the 270–360 nm ultraviolet spectral range, presents a hipsochromic spectral shift as function of the electronic nature of the heteroatomic centers in the heterocyclic ring. In order to determine a spectroscopic assignment of the main absorption bands in aqueous solution and analyze the effect of the substituent on the electronic charge distributions in the ground and the first two singlet excited electronic states, we have used a semiempirical molecular orbital calculation in the INDO/S-CIS approach. On the other hand, we have carried out a molecular orbital calculation in the AM1 framework, in order to determine the energetic stability of the thiones with respect to the thiol compounds.en
Lenguagedc.language.isoenen
Publisherdc.publisherSPECTROSCOPY LETTERSen
Keywordsdc.subjectAb initioen
Títulodc.titleUltraviolet Absorption Bands and Electronic Charge Transfers in Singlet Excited States of Sulfur Aromatic Heterocyclesen
Document typedc.typeArtículo de revistaen


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